Information card for entry 4022164

Structure parameters

• Formula: C22 H22 Br2 N5 O3
• Calculated formula: C22 H20 Br2 N5 O3
• SMILES: Brc1n2c(cc1Br)C(=O)N1C(=CCC1)C12N=C(Oc2c(cccc2C)C)N=C1N.O=C(C)C.OC
• Title of publication: Total Synthesis of the Cytostatic Marine Natural Product Dibromophakellstatin via Three-Component Imidazolidinone Anellation
• Authors of publication: Michael Zöllinger; Peter Mayer; Thomas Lindel
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 9431 - 9439
• a: 11.1469 ± 0.0003 Å
• b: 14.2301 ± 0.0004 Å
• c: 15.9794 ± 0.0004 Å
• α: 82.0773 ± 0.0017°
• β: 82.9329 ± 0.0014°
• γ: 74.558 ± 0.0016°
• Cell volume: 2409.94 ± 0.11 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0904
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1479
• Weighted residual factors for all reflections included in the refinement: 0.1672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No